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ID: ALA3908044
Max Phase: Preclinical
Molecular Formula: C19H19N5O4
Molecular Weight: 381.39
Molecule Type: Small molecule
Associated Items:
ID: ALA3908044
Max Phase: Preclinical
Molecular Formula: C19H19N5O4
Molecular Weight: 381.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#N
Standard InChI: InChI=1S/C19H19N5O4/c1-27-7-8-28-16-9-17(21-11-14(16)10-20)23-19(26)24-6-2-3-13-4-5-15(12-25)22-18(13)24/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,21,23,26)
Standard InChI Key: LTZMJBMNBAPUKS-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 381.39 | Molecular Weight (Monoisotopic): 381.1437 | AlogP: 2.17 | #Rotatable Bonds: 6 |
Polar Surface Area: 117.44 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.87 | CX Basic pKa: 2.36 | CX LogP: 2.26 | CX LogD: 2.26 |
Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.36 |
1. (2016) Ring-fused bicyclic pyridyl derivatives as FGFR4 inhibitors, |
2. Knoepfel T, Furet P, Mah R, Buschmann N, Leblanc C, Ripoche S, Graus-Porta D, Wartmann M, Galuba I, Fairhurst RA.. (2018) 2-Formylpyridyl Ureas as Highly Selective Reversible-Covalent Inhibitors of Fibroblast Growth Factor Receptor 4., 9 (3): [PMID:29541363] [10.1021/acsmedchemlett.7b00485] |
3. Gehringer M, Laufer SA.. (2019) Emerging and Re-Emerging Warheads for Targeted Covalent Inhibitors: Applications in Medicinal Chemistry and Chemical Biology., 62 (12): [PMID:30565923] [10.1021/acs.jmedchem.8b01153] |
4. Fairhurst RA,Knoepfel T,Buschmann N,Leblanc C,Mah R,Todorov M,Nimsgern P,Ripoche S,Niklaus M,Warin N,Luu VH,Madoerin M,Wirth J,Graus-Porta D,Weiss A,Kiffe M,Wartmann M,Kinyamu-Akunda J,Sterker D,Stamm C,Adler F,Buhles A,Schadt H,Couttet P,Blank J,Galuba I,Trappe J,Voshol J,Ostermann N,Zou C,Berghausen J,Del Rio Espinola A,Jahnke W,Furet P. (2020) Discovery of Roblitinib (FGF401) as a Reversible-Covalent Inhibitor of the Kinase Activity of Fibroblast Growth Factor Receptor 4., 63 (21.0): [PMID:32930584] [10.1021/acs.jmedchem.0c01019] |
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